70138678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 23 24 24 25 25 25 26 26 27 28 29 29 30 31 31 31 27 57 15 16 17 25 28 31 13 14 43 19 23 22 24 46 22 23 11 12 15 32 13 33 34 14 35 36 37 38 39 40 41 42 17 18 21 19 44 20 21 22 45 47 26 27 48 49 50 28 51 29 30 30 52 53 54 55 56 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 6.666 5.2732 3.2087 3.2087 10.153 0.6106 6.7007 6.6891 7.6067 2.3426 2.3426 1.4766 1.4766 0.6106 3.2087 4.0747 4.0747 4.9407 5.8067 5.8067 4.9407 6.7007 7.6067 7.5493 3.2087 8.421 7.5377 9.2812 8.3979 9.2697 11.0132 2.3426 2.9532 2.5547 1.0781 1.8751 1.8751 1.0781 0 0.3985 3.8192 3.4207 0.0736 4.9407 4.9407 6.1486 8.1425 2.5887 3.2087 3.8287 8.4282 8.3908 9.803 10.697 11.5465 11.3294 6.2732 0.64 11.162 5.6744 3.6744 2.5998 8.1744 5.7091 2.6398 4.1536 7.1744 8.1744 6.6744 8.6744 7.1744 6.6744 5.1744 4.1744 5.6744 5.1744 4.1744 3.6744 3.6398 5.1953 2.1299 2.6745 2.6198 1.1299 2.1098 0.62 1.1099 2.0898 6.5544 8.0668 8.7571 6.1995 6.1995 9.1494 9.1494 7.2821 6.5918 6.5668 7.2571 8.4844 6.2944 3.0544 2.3361 5.5073 2.6745 2.0544 2.6745 3.2398 0 0.7937 1.5565 1.7736 2.6231 11.162 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 16 16 17 18 19 20 20 24 24 26 27 28 29 19 23 22 23 17 18 21 19 20 21 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000D0EE19E2637F6F6C81400A003266364008288293127A009D8A03EEE988D2EE2C5FBDBC63C2AEED01BCAE827B0D0130E206001020002401040C0020400048020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-(4-piperidylmethoxy)quinazolin-4-amine;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(4-piperidinylmethoxy)-4-quinazolinamine;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-chloro-5-methoxy-phenyl)-[6-methoxy-7-(4-piperidylmethoxy)quinazolin-4-yl]amine;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25ClN4O3.ClH/c1-28-15-3-4-17(23)19(9-15)27-22-16-10-20(29-2)21(11-18(16)25-13-26-22)30-12-14-5-7-24-8-6-14;/h3-4,9-11,13-14,24H,5-8,12H2,1-2H3,(H,25,26,27);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AGKISMWSBVBCCA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.1381961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26Cl2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.1381961 31 0 0 0 0 0 0 0 2 -1